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| Format: | Preprint |
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2024
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| Online-Zugang: | https://arxiv.org/abs/2410.11106 |
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| _version_ | 1866912073222455296 |
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| author | Alkandari, Abdulaziz Han, Zherui Guo, Ziqi Beechem, Thomas Ruan, Xiulin |
| author_facet | Alkandari, Abdulaziz Han, Zherui Guo, Ziqi Beechem, Thomas Ruan, Xiulin |
| contents | $β-Ga_2O_3$ is a promising material candidate for next-generation high power devices even as its low thermal conductivity ($κ$) limits utilization due to an inability to sufficiently dissipate heat. Despite its importance, a significant discrepancy persists between experimental results and computational models regarding $β-Ga_2O_3$'s anisotropic thermal conductivity. Specifically, computational results are within experimental error bounds for $κ_{100}$ and $κ_{001}$ while underpredicting $κ_{010}$, suggesting that the bare phonon models used in literature are missing essential physics related to the anisotropic thermal transport. In response, we compute the anisotropic $κ$ using first-principles and the Pierels-Boltzmann transport equation (PBTE) under different approximations. For the simplest model, we consider the heat carriers to be harmonic phonons with scattering rates obtained perturbatively. These results are then compared to those obtained by including phonon renormalization and four-phonon scattering. Our results show that accounting for phonon renormalization resolves the discrepancy between experiment and theory. This is because phonon renormalization leads to an anisotropic $κ$ enhancement caused by directionally-dependent changes in the phonon group velocities accompanied by a general increase in phonon lifetime. Owing to the crucial role of these anharmonic interactions in accurately describing anisotropic thermal transport, we also explore the anharmonicity of individual atoms and show that the octahedrally-coordinated gallium atom is the most anharmonic and thus most likely responsible for the failure of the harmonic phonon model to describe thermal transport in this material. Finally, we demonstrate that atomic anharmonicities could be used as a useful metric to guide the tailoring of vibrational properties. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_11106 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Anisotropic Anharmonicity Dictates the Thermal Conductivity of Gallium Oxide ($β-Ga_2O_3$) Alkandari, Abdulaziz Han, Zherui Guo, Ziqi Beechem, Thomas Ruan, Xiulin Materials Science Other Condensed Matter $β-Ga_2O_3$ is a promising material candidate for next-generation high power devices even as its low thermal conductivity ($κ$) limits utilization due to an inability to sufficiently dissipate heat. Despite its importance, a significant discrepancy persists between experimental results and computational models regarding $β-Ga_2O_3$'s anisotropic thermal conductivity. Specifically, computational results are within experimental error bounds for $κ_{100}$ and $κ_{001}$ while underpredicting $κ_{010}$, suggesting that the bare phonon models used in literature are missing essential physics related to the anisotropic thermal transport. In response, we compute the anisotropic $κ$ using first-principles and the Pierels-Boltzmann transport equation (PBTE) under different approximations. For the simplest model, we consider the heat carriers to be harmonic phonons with scattering rates obtained perturbatively. These results are then compared to those obtained by including phonon renormalization and four-phonon scattering. Our results show that accounting for phonon renormalization resolves the discrepancy between experiment and theory. This is because phonon renormalization leads to an anisotropic $κ$ enhancement caused by directionally-dependent changes in the phonon group velocities accompanied by a general increase in phonon lifetime. Owing to the crucial role of these anharmonic interactions in accurately describing anisotropic thermal transport, we also explore the anharmonicity of individual atoms and show that the octahedrally-coordinated gallium atom is the most anharmonic and thus most likely responsible for the failure of the harmonic phonon model to describe thermal transport in this material. Finally, we demonstrate that atomic anharmonicities could be used as a useful metric to guide the tailoring of vibrational properties. |
| title | Anisotropic Anharmonicity Dictates the Thermal Conductivity of Gallium Oxide ($β-Ga_2O_3$) |
| topic | Materials Science Other Condensed Matter |
| url | https://arxiv.org/abs/2410.11106 |